Search

Biological and Medicinal Chemistry

Working Paper

Challenges of Connecting Chemistry to Pharmacology: Perspectives from Curating the IUPHAR/BPS Guide to PHARMACOLOGY

Christopher Southan, Joanna L Sharman, Elena Faccenda, Adam J Pawson, Simon D Harding, Jamie A Davies

Version 1 posted 03 May 2018

913

Downloads

Theoretical and Computational Chemistry

Working Paper

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 1 posted 02 September 2020

319

Downloads

Biological and Medicinal Chemistry

Working Paper

Opening up Connectivity Between Documents, Structures and Bioactivity

Christopher Southan

Version 1 posted 20 November 2019

435

Downloads

Theoretical and Computational Chemistry

Working Paper

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Dmitrij Rappoport

Version 2 posted 22 May 2023

390

Downloads

Theoretical and Computational Chemistry

Working Paper

Modelling of framework materials at multiple scales: current practices and open questions

Guillaume Fraux, Siwar Chibani, François-Xavier Coudert

Version 3 posted 18 February 2019

1,451

Downloads

Biological and Medicinal Chemistry

Working Paper

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Alice Capecchi, Daniel Probst, Jean-Louis Reymond

Version 1 posted 19 March 2020

1,185

Downloads

Biological and Medicinal Chemistry

Working Paper

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, José L. Medina-Franco

Version 1 posted 24 August 2023

205

Downloads

Biological and Medicinal Chemistry

Working Paper

Profiling the natural product-likeness of Latin American compound libraries

Alejandro Gómez-García, Ann-Kathrin Prinz, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Oliver Koch, José L. Medina-Franco

Version 1 posted 08 February 2024

192

Downloads

Agriculture and Food Chemistry

Working Paper

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 2 posted 05 October 2021

592

Downloads

Analytical Chemistry

Working Paper

Identification of known natural products by querying a carbon-13 nuclear magnetic resonance database — an assessment.

Jean-Marc Nuzillard

Version 1 posted 13 June 2023

201

Downloads

Refine Search

13 results in databases in Keywords: databases

Challenges of Connecting Chemistry to Pharmacology: Perspectives from Curating the IUPHAR/BPS Guide to PHARMACOLOGY

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Opening up Connectivity Between Documents, Structures and Bioactivity

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Modelling of framework materials at multiple scales: current practices and open questions

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

Profiling the natural product-likeness of Latin American compound libraries

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Identification of known natural products by querying a carbon-13 nuclear magnetic resonance database — an assessment.

13 results in Keywords: databases